6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

C21H27N7O3 — CID 67308128

IUPAC6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCN1CCN(CCCOc2ccc(-c3nnc4c(n3)c(=O)n(C)c(=O)n4C)cc2)CC1
InChIInChI=1S/C21H27N7O3/c1-25-10-12-28(13-11-25)9-4-14-31-16-7-5-15(6-8-16)18-22-17-19(24-23-18)26(2)21(30)27(3)20(17)29/h5-8H,4,9-14H2,1-3H3
InChIKeyWSMDVCAFMBRUHM-UHFFFAOYSA-N
MW425.49 g/mol
LogP0.11
Rot. Bonds6

About 6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67308128) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67308128
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCN1CCN(CCCOc2ccc(-c3nnc4c(n3)c(=O)n(C)c(=O)n4C)cc2)CC1
InChIInChI=1S/C21H27N7O3/c1-25-10-12-28(13-11-25)9-4-14-31-16-7-5-15(6-8-16)18-22-17-19(24-23-18)26(2)21(30)27(3)20(17)29/h5-8H,4,9-14H2,1-3H3
InChIKeyWSMDVCAFMBRUHM-UHFFFAOYSA-N
XLogP0.11
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67308128) is 6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is CN1CCN(CCCOc2ccc(-c3nnc4c(n3)c(=O)n(C)c(=O)n4C)cc2)CC1.
What is the InChIKey of 6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is WSMDVCAFMBRUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-25-10-12-28(13-11-25)9-4-14-31-16-7-5-15(6-8-16)18-22-17-19(24-23-18)26(2)21(30)27(3)20(17)29/h5-8H,4,9-14H2,1-3H3.
What are the key properties of 6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 425.49 g/mol, XLogP of 0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67308128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).